methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate

C22H20N6O2 — CID 146367206

About methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate

methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (PubChem CID 146367206) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
• PubChem CID: 146367206
• Molecular Formula: C22H20N6O2
• Molecular Weight: 400.44 g/mol
• Exact Mass: 400.16
• IUPAC Name: methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
• SMILES: C#Cc1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CNC(=O)OC)C1
• InChI: InChI=1S/C22H20N6O2/c1-3-16-13-24-20(21-5-4-18-8-15(10-23)12-26-28(18)21)9-19(16)27-17-6-14(7-17)11-25-22(29)30-2/h1,4-5,8-9,12-14,17H,6-7,11H2,2H3,(H,24,27)(H,25,29)
• InChIKey: PTCIQYOCPWSVNJ-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.44
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?

The IUPAC name of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (CID 146367206) is methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate.

What is the SMILES notation for methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?

The canonical SMILES for methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is C#Cc1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CNC(=O)OC)C1.

What is the InChIKey of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?

The InChIKey is PTCIQYOCPWSVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-3-16-13-24-20(21-5-4-18-8-15(10-23)12-26-28(18)21)9-19(16)27-17-6-14(7-17)11-25-22(29)30-2/h1,4-5,8-9,12-14,17H,6-7,11H2,2H3,(H,24,27)(H,25,29).

What are the key properties of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?

methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate has a molecular weight of 400.44 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is sourced from PubChem (CID 146367206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).